Aromaticity of the planar hetero [8] circulenes and their doubly charged ions: NICS and GIMIC characterization
A series of planar hetero [8] circulenes and their doubly charged ions are studied by the
NICS and GIMIC methods to interpret the aromatic properties of these high symmetry …
NICS and GIMIC methods to interpret the aromatic properties of these high symmetry …
Recoverability of N4x– Anions to Ambient Pressure: A First-Principles Study of cyclo- and syn-Tetranitrogen Units
SV Bondarchuk - The Journal of Physical Chemistry C, 2021 - ACS Publications
In this paper, we have analyzed the possibility of various neutral and anionic forms of both
cyclic and acyclic N4 species to be recovered to ambient conditions using state-of-the-art …
cyclic and acyclic N4 species to be recovered to ambient conditions using state-of-the-art …
Impact sensitivity of crystalline phenyl diazonium salts: A first‐principles study of solid‐state properties determining the phenomenon
SV Bondarchuk - International Journal of Quantum Chemistry, 2017 - Wiley Online Library
Two crystalline salts, phenyl diazonium chloride (PDC) and tetrafluoroborate (PDT), were
chosen as probes for theoretical study of solid‐state properties responsible for impact …
chosen as probes for theoretical study of solid‐state properties responsible for impact …
State-dependent global and local electrophilicity of the aryl cations
Two alternative approaches vertical and adiabatic are used to estimate global and local
electrophilicity (ω and ω k+) indexes for a series of aryl cations in both the ground and first …
electrophilicity (ω and ω k+) indexes for a series of aryl cations in both the ground and first …
Thermally accessible triplet state of π-nucleophiles does exist. Evidence from first principles study of ethylene interaction with copper species
Three different models of ethylene interaction with copper species, namely, the Cu (100)
surface, odd-numbered copper clusters C2H4/Cun (where n= 3, 7, 11, 15, 17, 19, 21, 25 and …
surface, odd-numbered copper clusters C2H4/Cun (where n= 3, 7, 11, 15, 17, 19, 21, 25 and …
Spontaneous disproportionation of lithium biphenyl in solution: a combined experimental and theoretical study
In the present paper we report experimental and theoretical evidence for lithium biphenyl
disproportionation in solution. The presence of an absorption band (at 250 nm), which …
disproportionation in solution. The presence of an absorption band (at 250 nm), which …
Dissociative single and double photoionization of biphenyl (C12H10) by soft X-rays in planetary nebulae
ABSTRACT Biphenyl (C12H10), or phenylbenzene, is an important building block of
polycyclic aromatic hydrocarbons (PAHs), whose infrared spectral features are present in a …
polycyclic aromatic hydrocarbons (PAHs), whose infrared spectral features are present in a …
The singlet–triplet energy splitting of π-nucleophiles as a measure of their reaction rate with electrophilic partners
The recently introduced nucleophilicity index (N) of unsaturated compounds, which are
typical π-nucleophiles, correlates (R= 0.9229) with their singlet–triplet energy splitting (Δ S …
typical π-nucleophiles, correlates (R= 0.9229) with their singlet–triplet energy splitting (Δ S …
Theoretical-computational modeling of photo-induced charge separation spectra and charge recombination kinetics in solution
G Piacente, A Amadei, M D'Abramo… - Physical Chemistry …, 2014 - pubs.rsc.org
In this study we propose a theoretical-computational method, essentially based on
molecular dynamics simulations and quantum-chemical calculations, for modelling the …
molecular dynamics simulations and quantum-chemical calculations, for modelling the …
Electronic descriptors for analytical use of the benzidine‐based compounds and the mechanism of oxidative coupling of anilines
A number of hybrid exchange‐correlation functionals, namely, B3LYP, BMK, M06‐2X, PBE0,
CAM‐B3LYP, BH&HLYP, and HSE06, have been employed to calculate the electronic …
CAM‐B3LYP, BH&HLYP, and HSE06, have been employed to calculate the electronic …